Details of the Drug

General Information of Drug (ID: DMWSC5L)

Drug Name
L-778123
Synonyms
183499-57-2; L-778123; UNII-31ZXM8ZKQ3; 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE; 31ZXM8ZKQ3; CHEMBL279433; 4-((5-((4-(3-chlorophenyl)-3-oxopiperazin-1-yl)methyl)-1H-imidazol-1-yl)methyl)benzonitrile; L-778123 free base; 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile; 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile; SCHEMBL1683541; AC1L50Q0; CTK7C7787; 1s63; 1s64; BDBM50097071; ZINC53070632
Indication
Disease Entry ICD 11 Status REF
Lymphoma 2A80-2A86 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.9
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H20ClN5O
IUPAC Name
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
Canonical SMILES
C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChIKey
JNUGFGAVPBYSHF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
216454
ChEBI ID
CHEMBL279433
CAS Number
183499-57-2
UNII
31ZXM8ZKQ3
DrugBank ID
DB07227
TTD ID
D0Q5VW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesyl protein transferase (Ftase) TTXQKM3 FNTA_HUMAN ; FNTB_HUMAN Modulator [2]
Geranylgeranyl transferase I (GGTase-I) TTX20QP PGTB1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Lymphoma
ICD Disease Classification 2A80-2A86
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Farnesyl protein transferase (Ftase) DTT FNTB; FNTA 5.43E-01 -0.1 -0.4
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00003430) L-778,123 in Treating Patients With Recurrent or Refractory Solid Tumors. U.S. National Institutes of Health.
2 Preclinical and clinical pharmacodynamic assessment of L-778,123, a dual inhibitor of farnesyl:protein transferase and geranylgeranyl:protein trans... Mol Cancer Ther. 2002 Jul;1(9):747-58.